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Chemical ID: 5395528
Chemical ID:
5395528
Name [?]:
bis(2-methoxyethyl)carbamoylmethyl 4-amino-3-nitro-benzoate
SMILES [?]:
COCCN(CCOC)C(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N
InChi [?]:
InChI=1/C15H21N3O7/c1-23-7-5-17(6-8-24-2)14(19)10-25-15(20)11-3-4-12(16)13(9-11)18(21)22/h3-4,9H,5-8,10,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,17,18,4,6,3,7,21,12,16,19,20,10,14,25,5,22,11,15,23,24,2,8,13/E:(1,2)(5,6)(7,8)(21,22)(23,24)/CRV:18.5/rA:25nCOCCNCCOCCOCOCOCCCCCCN+OO-N/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21N3O7 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.72712 |
Area: | 581.78 |
Solvation: | -11.8174 |
Coulombic: | -78.0691 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 355.343 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 0.49 |
LogP (Chemaxon): | 0.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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